Changeset 4106
 Timestamp:
 Aug 21, 2019 2:56:05 PM (3 years ago)
 Location:
 trunk
 Files:

 2 edited
Legend:
 Unmodified
 Added
 Removed

trunk/G2shapes.py
r4101 r4106 1542 1542 aString = 'Initial rms P(r): ' + str('%4.3f'%(hist_score_best)) 1543 1543 print (aString) 1544 1545 aList_i_calc = [] 1546 ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads) 1547 (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc) 1548 aString = 'Initial Rvalue: ' + str('%4.3f'%(rvalue)) + ' CHIsquared: ' + str('%4.3f'%(chi_sq)) 1549 print (aString) 1544 1550 1545 1551 ########################### … … 1622 1628 calc_pr(aList_beads_x,aList_beads_y,aList_beads_z,aList_pr_model,hist_grid) 1623 1629 hist_score_best = pr_dif(aList_pr,aList_pr_model,skip) 1630 1631 # aList_i_calc = [] 1632 # ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads) 1633 # (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc) 1624 1634 1625 1635 # Reset SA deviation if mean success rate over last trials is under 0.1 … … 1775 1785 1776 1786 hist_score = pr_dif(aList_pr,aList_pr_model_test,skip) 1787 1788 # aList_i_calc = [] 1789 # ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads) 1790 # (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc) 1777 1791 1778 1792 # Scoring shifts … … 1856 1870 ' Energy ' + str('%4.2f'%(vdw_all)) 1857 1871 print (aString) 1872 # print('Rvalue: %4.3f CHIsquared: %4.3f'%(rvalue,chi_sq)) 1873 1858 1874 if dlg: 1859 1875 dlg.Update(count_it+1,newmsg='Cycle no.: '+str(count_it)+' of 160') 
trunk/GSASIIpwdGUI.py
r4103 r4106 5686 5686 shapeTable.SetValue(r,c,True) 5687 5687 ShapesResult.ForceRefresh() 5688 Limits = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Limits'))[1] 5689 ProfDict,Profile = G2frame.GPXtree.GetItemPyData(G2frame.PatternId)[:2] 5690 iBeg = np.searchsorted(Profile[0],Limits[0]) 5691 iFin = np.searchsorted(Profile[0],Limits[1]) 5692 pattern = Patterns[r] 5693 Profile[3][iBeg:iFin+1] = np.array(pattern[2]) 5688 5694 selAtoms = Atoms[2*r+(c1)] 5689 pattern = Patterns[r]5690 5695 prCalc = PRcalc[r][2] 5691 5696 prDelt= np.diff(PRcalc[r][0])[0] … … 5696 5701 print('%s %.3f'%('selected r value',pattern[1])) 5697 5702 print('%s %.3f'%('selected Delta P(r)',PRcalc[r][1])) 5698 RefreshPlots(True) 5703 # RefreshPlots(True) 5704 G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=True) 5699 5705 G2plt.PlotSASDPairDist(G2frame) 5700 5706 G2plt.PlotBeadModel(G2frame,selAtoms,plotDefaults)
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